Outlook
Our technology landscape and research methodologies need to change to solve the access to clean water along with sustainable energy and the protection of the environment. DFT-based simulations will be key to develop a new conceptual approach for the fabrication of functional nano-molecules and adaptive materials. Inverse design is a more advanced approach than simply using optimization algorithms and automating the search for a structure. The goal is to have a chemical property input its desired performance metrics and allow for the algorithm to generate the best possible structure. The ultimate test for inverse design methodologies in chemistry is the synthesis, characterization, and evaluate the properties of a new material. None of what we do is in a vacuum, the era of relying on serendipity to advance in materials discovery is coming to an end. Given the current challenges already faced by chemistry, we added the 2020 global pandemic. To thrive during this uncertain period we may need to adapt human labor to stricter shifts, increase PPE, etc. Furthermore, materials scarcity will require a greater planning and a goal-oriented search to new materials. Inverse design in metal oxides has the promise to answer the 200-year-old question of the self-assembly mechanisms in polyoxometalates but has a lot more to offer. Inverse design can help in finding a specific catalyst for a zero-carbon fertilizer fuel and energy store; or in obtaining a material for a new memory device able to write data more efficiently to reduce wear associated with read/write cycles and increase its lifetime. This quarantine and reflecting time have been a wake-up call, we need to adapt our research methodologies to be more effective. Chemists will raise again to this challenge and as a community we will offer a new generation of materials.